4DZW

Crystal Structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	57.975, 57.975, 395.026
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.838 - 3.050
R-factor	0.23046
Rwork	0.227
R-free	0.29661
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwb
RMSD bond length	0.007
RMSD bond angle	0.974
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.838	50.000	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.069	0.052	0.143
Number of reflections	7407
<I/σ(I)>	19.1
Completeness [%]	87.8	85.7	90.3
Redundancy	10.8	11.8	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	100 mM sodium acetate, pH 4.6-5.2, 200 mM ammonium sulfate, 2-10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K